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Table 6 Summarizing results for the demonstrated patRoon NTA workflow

From: patRoon: open source software platform for environmental mass spectrometry based non-target screening

  Amount
Features Total found 57,113 (mean 3808/sample)
Feature groups Raw dataset 19,970
Replicate filters (1st passa) 4719 (− 76%)
Blank filter 2933 (− 85%)
Intensity filters 964 (− 95%)
Replicate filters (2nd passa) 678 (− 97%)
Suspects Total found 19 out of 20
Annotated 19
Formulae Total candidates 163 (mean 9/feature group)
Correctly ranked 1st 13 (68%)
Correctly ranked 1st–2nd 16 (84%)
Correctly ranked 1st–5th 17 (89%)
Compounds Total candidates 1017 (mean 54/feature group)
Correctly ranked 1st 17 (85%)
Correctly ranked 1st–2nd 18 (90%)
Correctly ranked 1st–5th 19 (100%)
  1. aReplicate filters are repeated if necessary, see section “Data reduction, comparison and conversion”